diff --git a/sample_inputs/input.in.sh b/sample_inputs/input.in.sh index 929a14ac..548ec0b0 100644 --- a/sample_inputs/input.in.sh +++ b/sample_inputs/input.in.sh @@ -22,6 +22,8 @@ inose=0, ! NVE ensemble (thermostat turned OFF) &sh istate_init=2, ! initial electronic state (1 is ground state) nstate=3, ! number of electronic states +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' +velocity_rescaling='nac_then_velocity' ! momentum adjustment along either 'nac_then_velocity' or 'velocity' deltaE=2.0, ! maximum energy difference (eV) between states for which we calculate NA coupling PopThr=0.001, ! minimum population of either state, for which we compute NA coupling EnergyDifThr=0.50, ! maximum energy difference between two consecutive steps diff --git a/src/files.F90 b/src/files.F90 index c35032b7..caf9b1aa 100644 --- a/src/files.F90 +++ b/src/files.F90 @@ -170,26 +170,7 @@ subroutine files_init(isbc, phase, ndist, nang, ndih) end if if (ipimd == 2) then - open (UPOP, file=chfiles(UPOP), access=chaccess, action='write') - open (UPROB, file=chfiles(UPROB), access=chaccess, action='write') - open (UPES, file=chfiles(UPES), access=chaccess, action='write') - open (UNACME, file=chfiles(UNACME), access=chaccess, action='write') - open (UDOTPROD, file=chfiles(UDOTPROD), access=chaccess, action='write') - - if (idebug > 1) then - open (UBKL, file=chfiles(UBKL), access=chaccess, action='write') - open (UWFCOEF, file=chfiles(UWFCOEF), access=chaccess, action='write', recl=250) - if (phase == 1) then - open (UPHASE, file=chfiles(UPHASE), access=chaccess, action='write') - end if - end if - - if (pot == '_tera_') then - open (UCHARGES, file=chfiles(UCHARGES), access=chaccess, action='write') - open (UDOTPRODCI, file=chfiles(UDOTPRODCI), access=chaccess, action='write') - open (UDIP, file=chfiles(UDIP), access=chaccess, action='write') - open (UTDIP, file=chfiles(UTDIP), access=chaccess, action='write') - end if + call sh_files_init(phase, chaccess) end if if (ipimd /= 2 .and. pot == '_tera_') then @@ -230,6 +211,49 @@ subroutine files_init(isbc, phase, ndist, nang, ndih) end subroutine files_init + subroutine sh_files_init(phase, chaccess) + use mod_general, only: idebug, pot + integer, intent(in) :: phase + character(len=10), intent(in) :: chaccess + + open (UPOP, file=chfiles(UPOP), access=chaccess, action='write') + open (UPROB, file=chfiles(UPROB), access=chaccess, action='write') + open (UPES, file=chfiles(UPES), access=chaccess, action='write') + open (UDOTPROD, file=chfiles(UDOTPROD), access=chaccess, action='write') + + if (idebug > 1) then + open (UBKL, file=chfiles(UBKL), access=chaccess, action='write') + open (UWFCOEF, file=chfiles(UWFCOEF), access=chaccess, action='write', recl=250) + if (phase == 1) then + open (UPHASE, file=chfiles(UPHASE), access=chaccess, action='write') + end if + end if + + if (pot == '_tera_') then + open (UCHARGES, file=chfiles(UCHARGES), access=chaccess, action='write') + open (UDOTPRODCI, file=chfiles(UDOTPRODCI), access=chaccess, action='write') + open (UDIP, file=chfiles(UDIP), access=chaccess, action='write') + open (UTDIP, file=chfiles(UTDIP), access=chaccess, action='write') + end if + + end subroutine sh_files_init + + subroutine nacmefile_init() + use mod_general, only: irest + character(len=10) :: chaccess + + ! Here we ensure, that previous files are deleted + if (irest == 0) then + chaccess = 'SEQUENTIAL' + else + chaccess = 'APPEND' + end if + + ! open file + open (UNACME, file=chfiles(UNACME), access=chaccess, action='write') + + end subroutine nacmefile_init + subroutine print_file_headers() use mod_general, only: ipimd, natom use mod_system, only: names diff --git a/src/surfacehop.F90 b/src/surfacehop.F90 index 62c0f24b..a268d77e 100644 --- a/src/surfacehop.F90 +++ b/src/surfacehop.F90 @@ -33,20 +33,23 @@ module mod_sh integer :: substep = 100 ! Controls calculations of Non-adiabatic Couplings (NAC) - ! 0 - Analytical NAC - ! 1 - Numerical Hammers-Schffer-Tully model (currently not implemented) - ! 2 - Do not compute couplings - integer :: inac = 0 + ! couplings = 'analytic' (inac=0) - Analytical NAC (default) + ! couplings = 'baeck-an' (inac=1) - Baeck-An couplings + ! couplings = 'none' (inac=2) - Do not compute couplings + integer :: inac = 0 ! for working within the code + character(len=50) :: couplings = 'analytic' ! for reading the input file + ! energy history array and time-derivate couplings (sigma_ba) necessary for Beack-An couplings + real(DP), allocatable :: en_hist_array(:, :), sigma_ba(:, :) ! sigma_ba is actually the dotproduct ! 1 - Turn OFF hopping integer :: nohop = 0 ! How to adjust velocity after hop: - ! 0 - Adjust velocity along the NAC vector (default) - ! 1 - Simple velocity rescale - ! NOTE: Simple v-rescale is invoked as a fallback - ! if there is not enough momentum along the NAC vector. - integer :: adjmom = 0 + ! velocity_rescaling = 'nac_then_velocity' (adjmom=0) - Adjust velocity along the NAC vector, if not possible, + ! try the velocity vector (default) + ! velocity_rescaling = 'velocity' (adjmom=1) - Rescale along the velocity vector + integer :: adjmom = 0 ! for working within the code + character(len=50) :: velocity_rescaling = 'nac_then_velocity' ! for reading the input file ! 1 - Reverse momentum direction after frustrated hop integer :: revmom = 0 @@ -95,8 +98,8 @@ module mod_sh ! of states that are calculated but ignored. integer :: ignore_state = 0 - namelist /sh/ istate_init, nstate, substep, deltae, integ, inac, nohop, phase, decoh_alpha, popthr, ignore_state, & - nac_accu1, nac_accu2, popsumthr, energydifthr, energydriftthr, adjmom, revmom, & + namelist /sh/ istate_init, nstate, substep, deltae, integ, couplings, nohop, phase, decoh_alpha, popthr, ignore_state, & + nac_accu1, nac_accu2, popsumthr, energydifthr, energydriftthr, velocity_rescaling, revmom, & dE_S0S1_thr, correct_decoherence save @@ -108,6 +111,7 @@ subroutine sh_init(x, y, z, vx, vy, vz) use mod_general, only: irest, natom, pot use mod_interfaces, only: force_clas use mod_kinetic, only: ekin_v + use mod_files, only: nacmefile_init real(DP), intent(inout) :: x(:, :), y(:, :), z(:, :) real(DP), intent(in) :: vx(:, :), vy(:, :), vz(:, :) real(DP) :: dum_fx(size(x, 1), size(x, 2)) @@ -153,6 +157,14 @@ subroutine sh_init(x, y, z, vx, vy, vz) en_array = 0.0D0 en_array_old = en_array + ! Initialize the history array we use to calculate the Baeck-An couplings + if (inac == 1) then + allocate (en_hist_array(nstate, 4)) !last 3 energies (1: current, 2: n-1, 3: n-2, 4: n-3) + en_hist_array = 0.0D0 + allocate (sigma_ba(nstate, nstate)) !this is equivalent to dotproduct, but I will need to store old and new values + sigma_ba = 0.0D0 + end if + allocate (tocalc(nstate, nstate)) tocalc = 0 tocalc(istate, istate) = 1 @@ -165,6 +177,9 @@ subroutine sh_init(x, y, z, vx, vy, vz) dum_fx = 0.0D0; dum_fy = 0.0D0; dum_fz = 0.0D0 call force_clas(dum_fx, dum_fy, dum_fz, x, y, z, dum_eclas, pot) + ! open nacme_all.dat if NACME is calculated + if (inac == 0) call nacmefile_init() + ! When restarting, initial SH WF was already read from the restart file if (irest == 0) then call sh_set_initialwf(istate) @@ -227,18 +242,45 @@ subroutine check_sh_parameters() error = .true. end if - if (inac > 2 .or. inac < 0) then - write (stderr, '(A)') 'Parameter "inac" must be 0, 1 or 2.' + ! converting input 'couplings' into inac which is used in the code + select case (couplings) + case ('analytic') + inac = 0 + write (stdout, '(A)') 'Using analytic ab initio couplings.' + case ('baeck-an') + inac = 1 + write (stdout, '(A)') 'Using approximate Baeck-An couplings.' + case ('none') + inac = 2 + write (stdout, '(A)') 'Ignoring nonadaiabatic couplings.' + case default + write (stderr, '(A)') 'Parameter "couplings" must be "analytic", "baeck-an" or "none".' error = .true. - end if + end select + + ! converting input 'velocity_rescaling' into inac which is used in the code + select case (velocity_rescaling) + case ('nac_then_velocity') + adjmom = 0 + write (stdout, '(A)') 'Rescaling velocity along the NAC vector after hop.' + write (stdout, '(A)') 'If there is not enough energy, try rescaling along the velocity vector.' + case ('velocity') + adjmom = 1 + write (stdout, '(A)') 'Rescaling velocity along the momentum vector after hop.' + case default + write (stderr, '(A)') 'Parameter "velocity_rescaling" must be "nac_then_velocity" or "velocity".' + error = .true. + end select + if (adjmom == 0 .and. inac == 1) then - write (stderr, '(A)') 'Combination of adjmom=0 and inac=1 is not possible.' - write (stderr, '(A)') 'NAC vectors are not computed if inac=1.' + write (stderr, '(A)') 'Combination of velocity_rescaling="nac_then_velocity" and couplings="baeck-an" is not possible.' + write (stderr, '(A)') 'Velocity cannot be rescaled along NAC when using Baeck-An.' + write (stderr, '(A)') 'Change velocity_rescaling="velocity" to rescale along the velocity vector.' error = .true. end if if (inac == 2 .and. nohop == 0) then - write (stdout, '(A)') 'WARNING: For simulations without couplings, inac=2, hopping probability cannot be determined.' + write (stdout, '(A)') 'WARNING: For simulations without couplings(="none") hopping probability cannot be determined.' nohop = 1 end if @@ -549,6 +591,37 @@ subroutine calc_nacm(pot, nac_accu) end if end subroutine calc_nacm + ! Calculate Baeck-An couplings + ! Implementation was based on these two articles: + ! original by Barbatti: https://doi.org/10.12688/openreseurope.13624.2 + ! another implementation by Truhlar: https://doi.org/10.1021/acs.jctc.1c01080 + ! In the numeric implementation, we follow Barbatti and use a higher order formula. + subroutine calc_baeckan(dt) + use mod_general, only: it + integer :: ist1, ist2 + real(DP), intent(in) :: dt + real(DP) :: de(4), de2dt2, argument + + sigma_ba = 0.0D0 + + ! we don't have sufficient history until step 4 + if (it < 4) return + + do ist1 = 1, nstate + do ist2 = ist1 + 1, nstate + de = en_hist_array(ist2, :) - en_hist_array(ist1, :) + ! Second derivative (de2dt2) comes from Eq. 16 from https://doi.org/10.12688/openreseurope.13624.2 + de2dt2 = (2.0D0 * de(1) - 5.0D0 * de(2) + 4.0D0 * de(3) - de(4)) / dt**2 + argument = de2dt2 / de(1) + if (argument > 0.0D0) then + sigma_ba(ist2, ist1) = dsqrt(argument) / 2.0D0 + end if + sigma_ba(ist1, ist2) = -sigma_ba(ist2, ist1) + end do + end do + + end subroutine calc_baeckan + ! move arrays from new step to old step subroutine move_vars(vx, vy, vz, vx_old, vy_old, vz_old) use mod_general, only: natom @@ -568,9 +641,21 @@ subroutine move_vars(vx, vy, vz, vx_old, vy_old, vz_old) end do end do end if - end do + ! Shift the energy history for Baeck-An couplings + if (inac == 1) then + ! Move old energies by 1 + en_hist_array(:, 4) = en_hist_array(:, 3) + en_hist_array(:, 3) = en_hist_array(:, 2) + en_hist_array(:, 2) = en_hist_array(:, 1) + ! new energy is stored before the couplings are calculated + ! I avoided doing the same as with LZSH energy history tracking because then I need to modify force_abin, force_terash and + ! every potential in potentials_sh (and all possible future ones). This way it is kept private and does not depend on the + ! way energies are calculated. + ! See commit: https://github.com/PHOTOX/ABIN/pull/186/commits/918f6837a76ec0f41b575d3ca948253eed2f30cc + end if + vx_old = vx vy_old = vy vz_old = vz @@ -594,7 +679,7 @@ subroutine surfacehop(x, y, z, vx, vy, vz, vx_old, vy_old, vz_old, dt, eclas) real(DP), dimension(nstate) :: en_array_int, en_array_newint real(DP), dimension(natom, nstate, nstate) :: nacx_int, nacy_int, nacz_int real(DP), dimension(natom, nstate, nstate) :: nacx_newint, nacy_newint, nacz_newint - real(DP), dimension(nstate, nstate) :: dotproduct_int, dotproduct_newint + real(DP), dimension(nstate, nstate) :: dotproduct_int, dotproduct_newint, sigma_ba_old ! Switching probabilities real(DP) :: t(nstate, nstate) ! Cumulative switching probabilities @@ -618,7 +703,7 @@ subroutine surfacehop(x, y, z, vx, vy, vz, vx_old, vy_old, vz_old, dt, eclas) t_tot = 1.0D0 ! First, calculate NACME - if (inac == 0) then + if (inac == 0) then ! Analytic ab initio couplings ! For TeraChem MPI / FMS interface, NAC are already computed! if (pot /= '_tera_' .and. pot /= '_nai_') then nacx = 0.0D0 @@ -630,6 +715,11 @@ subroutine surfacehop(x, y, z, vx, vy, vz, vx_old, vy_old, vz_old, dt, eclas) ! TODO: Should we call this with TeraChem? ! I think TC already phases the couplings internally. call phase_nacme(nacx_old, nacy_old, nacz_old, nacx, nacy, nacz) + else if (inac == 1) then ! Baeck-An couplings + ! saving the current energy to the energy history (shifting was already done in previous step in move_vars) + en_hist_array(:, 1) = en_array(:) + sigma_ba_old = sigma_ba ! saving old sigma_ba + call calc_baeckan(dt) end if ! smaller time step @@ -645,15 +735,26 @@ subroutine surfacehop(x, y, z, vx, vy, vz, vx_old, vy_old, vz_old, dt, eclas) pop0 = get_elpop(ist) ! INTERPOLATION - fr = real(itp, DP) / real(substep, DP) - call interpolate(vx, vy, vz, vx_old, vy_old, vz_old, vx_newint, vy_newint, vz_newint, & - nacx_newint, nacy_newint, nacz_newint, en_array_newint, & - dotproduct_newint, fr) + if ((inac == 0) .or. (inac == 2)) then + fr = real(itp, DP) / real(substep, DP) + call interpolate(vx, vy, vz, vx_old, vy_old, vz_old, vx_newint, vy_newint, vz_newint, & + nacx_newint, nacy_newint, nacz_newint, en_array_newint, & + dotproduct_newint, fr) + + fr = real(itp - 1, DP) / real(substep, DP) + call interpolate(vx, vy, vz, vx_old, vy_old, vz_old, vx_int, vy_int, vz_int, & + nacx_int, nacy_int, nacz_int, en_array_int, & + dotproduct_int, fr) + else if (inac == 1) then + fr = real(itp, DP) / real(substep, DP) + call interpolate_ba(vx, vy, vz, vx_old, vy_old, vz_old, vx_newint, vy_newint, vz_newint, & + en_array_newint, dotproduct_newint, sigma_ba, sigma_ba_old, fr) + + fr = real(itp - 1, DP) / real(substep, DP) + call interpolate_ba(vx, vy, vz, vx_old, vy_old, vz_old, vx_int, vy_int, vz_int, & + en_array_int, dotproduct_int, sigma_ba, sigma_ba_old, fr) - fr = real(itp - 1, DP) / real(substep, DP) - call interpolate(vx, vy, vz, vx_old, vy_old, vz_old, vx_int, vy_int, vz_int, & - nacx_int, nacy_int, nacz_int, en_array_int, & - dotproduct_int, fr) + end if ! Integrate electronic wavefunction for one dtp time step call sh_integrate_wf(en_array_int, en_array_newint, dotproduct_int, dotproduct_newint, dtp) @@ -1012,6 +1113,42 @@ subroutine interpolate(vx, vy, vz, vx_old, vy_old, vz_old, vx_int, vy_int, vz_in end subroutine interpolate + ! interpolation of time-derivative coupling calculated via Baeck-An approximation + ! this routine interpolates sigma_ba between integration steps + subroutine interpolate_ba(vx, vy, vz, vx_old, vy_old, vz_old, vx_int, vy_int, vz_int, & + en_array_int, dotproduct_int, sigma_ba, sigma_ba_old, fr) + use mod_general, only: natom + real(DP), intent(in) :: sigma_ba(:, :), sigma_ba_old(:, :) + real(DP), intent(in) :: vx(:, :), vy(:, :), vz(:, :) ! for velocity interpolation + real(DP), intent(in) :: vx_old(:, :), vy_old(:, :), vz_old(:, :) + real(DP), intent(out) :: dotproduct_int(:, :) + real(DP), intent(out) :: en_array_int(:) + real(DP), intent(out) :: vx_int(:, :), vy_int(:, :), vz_int(:, :) ! interpolated velocities + ! How far are we interpolating? + real(DP), intent(in) :: fr + real(DP) :: frd + integer :: ist1, ist2, iw, iat !iteration counters + + frd = 1.0D0 - fr + + do ist1 = 1, nstate + en_array_int(ist1) = en_array(ist1) * fr + en_array_old(ist1) * frd + do ist2 = 1, nstate + ! interpolating dot product + dotproduct_int(ist1, ist2) = sigma_ba(ist1, ist2) * fr + sigma_ba_old(ist1, ist2) * frd + end do + end do + + ! interpolating velocity which is necessary for Ekin in the decoherence correction + iw = 1 + do iat = 1, natom + vx_int(iat, iw) = vx(iat, iw) * fr + vx_old(iat, iw) * frd + vy_int(iat, iw) = vy(iat, iw) * fr + vy_old(iat, iw) * frd + vz_int(iat, iw) = vz(iat, iw) * fr + vz_old(iat, iw) * frd + end do + + end subroutine interpolate_ba + subroutine try_hop_simple_rescale(vx, vy, vz, instate, outstate, eclas) use mod_general, only: pot use mod_kinetic, only: ekin_v diff --git a/tests/INIT/input.in.sh b/tests/INIT/input.in.sh index 5dfc7892..b6f13bf8 100644 --- a/tests/INIT/input.in.sh +++ b/tests/INIT/input.in.sh @@ -15,8 +15,8 @@ inose=0, nstate=100 istate_init=101 integ='invalid' -adjmom=0 -inac=1 +velocity_rescaling='nac_then_velocity' ! momentum adjustment along either 'nac_then_velocity' or 'velocity' +couplings='baeck-an' nac_accu1=7 nac_accu2=8 decoh_alpha=0.0D0 diff --git a/tests/SH_BAECK-AN/PES.dat.ref b/tests/SH_BAECK-AN/PES.dat.ref new file mode 100644 index 00000000..b64a54b8 --- /dev/null +++ b/tests/SH_BAECK-AN/PES.dat.ref @@ -0,0 +1,11 @@ + # Time[fs] Potential energies + 0.06 -0.2274637588E-02 0.1792733218E-02 + 0.12 -0.2262779200E-02 0.1801784995E-02 + 0.18 -0.2250972299E-02 0.1810873794E-02 + 0.24 -0.2239216869E-02 0.1819999601E-02 + 0.30 -0.2227512893E-02 0.1829162404E-02 + 0.36 -0.2215860351E-02 0.1838362184E-02 + 0.42 -0.2204259220E-02 0.1847598923E-02 + 0.48 -0.2192709474E-02 0.1856872598E-02 + 0.54 -0.2181211087E-02 0.1866183185E-02 + 0.60 -0.2169764027E-02 0.1875530656E-02 diff --git a/tests/SH_BAECK-AN/distances.dat.ref b/tests/SH_BAECK-AN/distances.dat.ref new file mode 100644 index 00000000..233f336f --- /dev/null +++ b/tests/SH_BAECK-AN/distances.dat.ref @@ -0,0 +1,11 @@ + # Distances [Angstrom] + 0.06 6.9663687 + 0.12 6.9682114 + 0.18 6.9700537 + 0.24 6.9718959 + 0.30 6.9737378 + 0.36 6.9755794 + 0.42 6.9774208 + 0.48 6.9792620 + 0.54 6.9811029 + 0.60 6.9829435 diff --git a/tests/SH_BAECK-AN/dotprod.dat.ref b/tests/SH_BAECK-AN/dotprod.dat.ref new file mode 100644 index 00000000..5f6e127f --- /dev/null +++ b/tests/SH_BAECK-AN/dotprod.dat.ref @@ -0,0 +1,11 @@ + # Time[fs] dotproduct(i,j) [i=1,nstate-1;j=i+1,nstate] + 0.06 0.0000000000E+00 + 0.12 0.0000000000E+00 + 0.18 0.0000000000E+00 + 0.24 -0.9242772893E-03 + 0.30 -0.9337090397E-03 + 0.36 -0.9337689668E-03 + 0.42 -0.9337917700E-03 + 0.48 -0.9337773591E-03 + 0.54 -0.9337256527E-03 + 0.60 -0.9336365797E-03 diff --git a/tests/SH_BAECK-AN/input.in b/tests/SH_BAECK-AN/input.in new file mode 100644 index 00000000..03aaf28e --- /dev/null +++ b/tests/SH_BAECK-AN/input.in @@ -0,0 +1,39 @@ +This is a sample input file for Surface-Hopping simulation in ABIN + +&general +pot='_nai_' ! where do we obtain forces? +irest=0, ! should we restart from restart.xyz? +irandom=347110445, ! random seed + +mdtype='sh', ! sh = Surface Hopping non adiabatic MD +nstep=10, ! number of steps, originally in QD 260000 +dt=2.5, ! timestep [au], originally in QD 0.25 + +nwrite=1, ! how often some output should be printed (energies, surface hopping probabilities etc.) +nwritex=1, ! how often to print coordinates? +nwritev=1, ! how often to print coordinates? +narchive=90000, ! how often to print coordinates? +nrest=200, ! how often to print restart files? +/ + +&nhcopt +inose=0, ! NVE ensemble (thermostat turned OFF) +!temp=0.00, ! Usually, you would read initial velocities from previous ground state sampling (-v option) +/ + +&sh +istate_init=2, ! initial electronic state (1 is ground state) +nstate=2, ! number of electronic states +deltaE=2.0, ! maximum energy difference (eV) between states for which we calculate NA coupling +PopThr=0.00001, ! minimum population of either state, for which we compute NA coupling +EnergyDifThr=0.01, ! maximum energy difference between two consecutive steps +EnergyDriftThr=0.01, ! maximum energy drift from initial total energy +couplings='baeck-an' +velocity_rescaling='velocity' +/ + +&system +ndist=1, +dist1=1, +dist2=2, +/ diff --git a/tests/SH_BAECK-AN/mini.xyz b/tests/SH_BAECK-AN/mini.xyz new file mode 100644 index 00000000..d934d84d --- /dev/null +++ b/tests/SH_BAECK-AN/mini.xyz @@ -0,0 +1,4 @@ + 2 +Time step: 2520 Sim. Time [au] +I -0.66505977E+00 0.00000000E+00 0.00000000E+00 +Na 0.62994661E+01 0.00000000E+00 0.00000000E+00 diff --git a/tests/SH_BAECK-AN/pop.dat.ref b/tests/SH_BAECK-AN/pop.dat.ref new file mode 100644 index 00000000..b1489126 --- /dev/null +++ b/tests/SH_BAECK-AN/pop.dat.ref @@ -0,0 +1,11 @@ + # Time[fs] CurrentState Populations Sum-of-Populations + 0.06 2 0.00000 1.00000 0.9999999 + 0.12 2 0.00000 1.00000 0.9999999 + 0.18 2 0.00000 1.00000 0.9999999 + 0.24 2 0.00000 1.00000 0.9999999 + 0.30 2 0.00001 0.99999 0.9999999 + 0.36 2 0.00003 0.99997 0.9999999 + 0.42 2 0.00007 0.99993 0.9999999 + 0.48 2 0.00011 0.99989 0.9999999 + 0.54 2 0.00016 0.99984 0.9999999 + 0.60 2 0.00023 0.99977 0.9999999 diff --git a/tests/SH_BAECK-AN/prob.dat.ref b/tests/SH_BAECK-AN/prob.dat.ref new file mode 100644 index 00000000..9a8d6763 --- /dev/null +++ b/tests/SH_BAECK-AN/prob.dat.ref @@ -0,0 +1,11 @@ + # Time[fs] CurrentState Probabilities + 0.06 2 0.00000 0.00000 + 0.12 2 0.00000 0.00000 + 0.18 2 0.00000 0.00000 + 0.24 2 0.00000 0.00000 + 0.30 2 0.00001 0.00000 + 0.36 2 0.00002 0.00000 + 0.42 2 0.00003 0.00000 + 0.48 2 0.00004 0.00000 + 0.54 2 0.00005 0.00000 + 0.60 2 0.00007 0.00000 diff --git a/tests/SH_BAECK-AN/restart.xyz.ref b/tests/SH_BAECK-AN/restart.xyz.ref new file mode 100644 index 00000000..3383b54d --- /dev/null +++ b/tests/SH_BAECK-AN/restart.xyz.ref @@ -0,0 +1,1297 @@ +10 2.5000000000000000E+001 + Cartesian Coordinates [au] + -1.2621188857054724E+000 0.0000000000000000E+000 0.0000000000000000E+000 + 1.1933732020557423E+001 0.0000000000000000E+000 0.0000000000000000E+000 + Cartesian Velocities [au] + -2.1337878683418674E-004 0.0000000000000000E+000 0.0000000000000000E+000 + 1.1778599292239769E-003 0.0000000000000000E+000 0.0000000000000000E+000 + Coefficients for SH + 2 + 1.5068826045192000E-002 -1.0561205877374700E-003 + 0.99459700118789496 -0.10270598969373472 + Cumulative averages of various estimators + 1.1459478419729616E-001 + 0.0000000000000000E+000 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3.1843418875955720E-001 + 9.3565886341921356E-001 + 2.3773871943042479E-002 + 2.5887243330646470E-001 + 5.7639295850512440E-001 + 4.2383906568385754E-001 + 3.4838058628155366E-001 + 5.4710536801572118E-001 + 1.0577206820782692E-001 + 2.1362919951684134E-001 + 8.4117670234025610E-001 + 5.2636700985523888E-001 + 7.9510968609064747E-001 + 9.5076939088343693E-002 + 4.1156809361745417E-001 + 6.6301397816010166E-001 + 8.1213407037767382E-001 + 3.2830447169701316E-001 + 6.0129230390843702E-001 + 6.9404951173510909E-001 + 3.8991100451811178E-001 + 2.9239643059963072E-002 + 8.9575454044384273E-001 + 8.2052104975963758E-001 + 2.4670272453971265E-001 + 2.1959395860314856E-001 + 1.9404960160844098E-001 + 9.9969511490773044E-001 + 6.3920521364160265E-003 diff --git a/tests/SH_BAECK-AN/velocities.in b/tests/SH_BAECK-AN/velocities.in new file mode 100644 index 00000000..91c0206b --- /dev/null +++ b/tests/SH_BAECK-AN/velocities.in @@ -0,0 +1,4 @@ + 2 +Time step: 2520 Sim. Time [au] +I -0.21366387E-03 0.00000000E+00 0.00000000E+00 +Na 0.11794336E-02 0.00000000E+00 0.00000000E+00 diff --git a/tests/SH_BUTCHER/input.in b/tests/SH_BUTCHER/input.in index 7afe4e0f..0d63ac1b 100644 --- a/tests/SH_BUTCHER/input.in +++ b/tests/SH_BUTCHER/input.in @@ -29,7 +29,7 @@ nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling integ='butcher', ! integrator for ESCHE:euler,butcher or rk4 -inac=0, ! non-adiabatic coupling terms 0 - NAC vector; 1 - HST model +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction popthr=0.01 diff --git a/tests/SH_BUTCHER/input.in2 b/tests/SH_BUTCHER/input.in2 index 61d3a998..5829a12e 100644 --- a/tests/SH_BUTCHER/input.in2 +++ b/tests/SH_BUTCHER/input.in2 @@ -29,7 +29,7 @@ nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling integ='butcher', ! integrator for ESCHE:euler,butcher or rk4 -inac=0, ! non-adiabatic coupling terms 0 - NAC vector; 1 - HST model +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction popthr=0.01 diff --git a/tests/SH_BUTCHER_PHASE/input.in b/tests/SH_BUTCHER_PHASE/input.in index 6a3a601f..15626649 100644 --- a/tests/SH_BUTCHER_PHASE/input.in +++ b/tests/SH_BUTCHER_PHASE/input.in @@ -26,7 +26,7 @@ nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling integ='butcher', ! integrator for ESCHE:euler,butcher or rk4 -inac=0, ! non-adiabatic coupling terms 0 - NAC vector; 1 - HST model +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction popthr=0.01 diff --git a/tests/SH_BUTCHER_PHASE/input.in2 b/tests/SH_BUTCHER_PHASE/input.in2 index da2fa3d1..4e61e4cb 100644 --- a/tests/SH_BUTCHER_PHASE/input.in2 +++ b/tests/SH_BUTCHER_PHASE/input.in2 @@ -26,7 +26,7 @@ nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling integ='butcher', ! integrator for ESCHE:euler,butcher or rk4 -inac=0, ! non-adiabatic coupling terms 0 - NAC vector; 1 - HST model +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction popthr=0.01 diff --git a/tests/SH_ENERGY_DIFF/input.in b/tests/SH_ENERGY_DIFF/input.in index 0a9ed3be..47f1f802 100644 --- a/tests/SH_ENERGY_DIFF/input.in +++ b/tests/SH_ENERGY_DIFF/input.in @@ -24,7 +24,7 @@ nstate=3, substep=100, deltae=100., integ='butcher', -inac=0, +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, decoh_alpha=0.1 popthr=0.01 diff --git a/tests/SH_ENERGY_DIFF/input.in2 b/tests/SH_ENERGY_DIFF/input.in2 index 30aa42ee..5d3f9d4b 100644 --- a/tests/SH_ENERGY_DIFF/input.in2 +++ b/tests/SH_ENERGY_DIFF/input.in2 @@ -24,7 +24,7 @@ nstate=3, substep=100, deltae=100., integ='butcher', -inac=0, +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, decoh_alpha=0.1 popthr=0.01 diff --git a/tests/SH_ENERGY_DRIFT/input.in b/tests/SH_ENERGY_DRIFT/input.in index 0a9ed3be..47f1f802 100644 --- a/tests/SH_ENERGY_DRIFT/input.in +++ b/tests/SH_ENERGY_DRIFT/input.in @@ -24,7 +24,7 @@ nstate=3, substep=100, deltae=100., integ='butcher', -inac=0, +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, decoh_alpha=0.1 popthr=0.01 diff --git a/tests/SH_ENERGY_DRIFT/input.in2 b/tests/SH_ENERGY_DRIFT/input.in2 index 30aa42ee..5d3f9d4b 100644 --- a/tests/SH_ENERGY_DRIFT/input.in2 +++ b/tests/SH_ENERGY_DRIFT/input.in2 @@ -24,7 +24,7 @@ nstate=3, substep=100, deltae=100., integ='butcher', -inac=0, +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, decoh_alpha=0.1 popthr=0.01 diff --git a/tests/SH_EULER/input.in b/tests/SH_EULER/input.in index 161919c9..db7f02d2 100644 --- a/tests/SH_EULER/input.in +++ b/tests/SH_EULER/input.in @@ -4,7 +4,7 @@ nstate=3, ! number of electronic states substep=68000, ! number of substeps for solving ESCH deltae=100.0, ! maximum energy difference [eV], for which we calculate NA coupling integ='euler', ! integrator for ESCHE:euler,butcher or rk4 -inac=0, ! non-adiabatic coupling terms 0 - NAC vector; 1 - HST model +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, ! 1 - hopping not allowed (default=0) decoh_alpha=0.0 ! parameter for decoherence correction popthr=0.0 diff --git a/tests/SH_FRUSTRATED/input.in b/tests/SH_FRUSTRATED/input.in index b42be014..88737b6d 100644 --- a/tests/SH_FRUSTRATED/input.in +++ b/tests/SH_FRUSTRATED/input.in @@ -21,14 +21,14 @@ inose=0, / &sh -adjmom=0, ! Use rescaling along NAC vector +velocity_rescaling='nac_then_velocity' ! momentum adjustment along either 'nac_then_velocity' or 'velocity' revmom=1, ! Reverse momentum after frustrated hop istate_init=2, ! initial electronic state nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling integ='butcher', ! integrator for ESCHE: euler, rk4, butcher -inac=0, +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction popthr=0.01 diff --git a/tests/SH_FRUSTRATED/input.in2 b/tests/SH_FRUSTRATED/input.in2 index 4ce23155..1cbc7024 100644 --- a/tests/SH_FRUSTRATED/input.in2 +++ b/tests/SH_FRUSTRATED/input.in2 @@ -21,13 +21,13 @@ inose=0, / &sh -adjmom=0, ! Use rescaling along NAC vector +velocity_rescaling='nac_then_velocity' ! momentum adjustment along either 'nac_then_velocity' or 'velocity' istate_init=3, ! initial electronic state nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling integ='butcher', ! integrator for ESCHE: euler, rk4, butcher -inac=0, +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction popthr=0.01 diff --git a/tests/SH_IGNORE/input.in b/tests/SH_IGNORE/input.in index 5e8b95c5..04ec84ad 100644 --- a/tests/SH_IGNORE/input.in +++ b/tests/SH_IGNORE/input.in @@ -32,7 +32,7 @@ nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling integ='butcher', ! integrator for ESCHE:euler,butcher or rk4 -inac=0, ! non-adiabatic coupling terms 0 - NAC vector; 1 - HST model +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction popthr=0.01 diff --git a/tests/SH_IGNORE/input.in2 b/tests/SH_IGNORE/input.in2 index d08737c9..d009da2e 100644 --- a/tests/SH_IGNORE/input.in2 +++ b/tests/SH_IGNORE/input.in2 @@ -32,7 +32,7 @@ nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling integ='butcher', ! integrator for ESCHE:euler,butcher or rk4 -inac=0, ! non-adiabatic coupling terms 0 - NAC vector; 1 - HST model +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction popthr=0.01 diff --git a/tests/SH_NACM_FAIL/input.in b/tests/SH_NACM_FAIL/input.in index e3a6193c..53e7b76b 100644 --- a/tests/SH_NACM_FAIL/input.in +++ b/tests/SH_NACM_FAIL/input.in @@ -25,7 +25,7 @@ nstate=3, substep=100, deltae=100., integ='butcher', -inac=0, +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, decoh_alpha=0.1 popthr=0.01 diff --git a/tests/SH_RK4/input.in b/tests/SH_RK4/input.in index cd5b4687..621ea6a1 100644 --- a/tests/SH_RK4/input.in +++ b/tests/SH_RK4/input.in @@ -31,7 +31,7 @@ nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=1.5, ! maximum energy difference [eV], for which we calculate NA coupling integ='rk4', ! Runge-Kutta 4th-order integrator for ESCHE -inac=0, ! non-adiabatic coupling terms 0 - NAC vector; 1 - HST model +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=1, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction correct_decoherence=.false. diff --git a/tests/SH_RK4/input.in2 b/tests/SH_RK4/input.in2 index 668f1cea..86e9e3e0 100644 --- a/tests/SH_RK4/input.in2 +++ b/tests/SH_RK4/input.in2 @@ -30,7 +30,7 @@ nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=1.5, ! maximum energy difference [eV], for which we calculate NA coupling integ='rk4', ! integrator for ESCHE:euler,butcher or rk4 -inac=0, ! non-adiabatic coupling terms 0 - NAC vector; 1 - HST model +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=1, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction correct_decoherence=.false. diff --git a/tests/SH_RK4_PHASE/input.in b/tests/SH_RK4_PHASE/input.in index e869155f..d967fef0 100644 --- a/tests/SH_RK4_PHASE/input.in +++ b/tests/SH_RK4_PHASE/input.in @@ -30,7 +30,7 @@ nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=1.5, ! maximum energy difference [eV], for which we calculate NA coupling integ='rk4', ! integrator for ESCHE:euler,butcher or rk4 -inac=0, ! non-adiabatic coupling terms 0 - NAC vector; 1 - HST model +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=1, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction correct_decoherence=.false. diff --git a/tests/SH_RK4_PHASE/input.in2 b/tests/SH_RK4_PHASE/input.in2 index 69ea4a9a..55e02178 100644 --- a/tests/SH_RK4_PHASE/input.in2 +++ b/tests/SH_RK4_PHASE/input.in2 @@ -31,7 +31,7 @@ nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=1.5, ! maximum energy difference [eV], for which we calculate NA coupling integ='rk4', ! integrator for ESCHE:euler,butcher or rk4 -inac=0, ! non-adiabatic coupling terms 0 - NAC vector; 1 - HST model +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=1, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction correct_decoherence=.false. diff --git a/tests/SH_S0S1/input.in b/tests/SH_S0S1/input.in index 2709f324..4b514e2b 100644 --- a/tests/SH_S0S1/input.in +++ b/tests/SH_S0S1/input.in @@ -25,7 +25,7 @@ nstate=3, substep=100, deltae=100., integ='butcher', -inac=0, +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, decoh_alpha=0.1 popthr=0.01 diff --git a/tests/SH_SIMPLE_RESCALE/input.in b/tests/SH_SIMPLE_RESCALE/input.in index 2e52e3d9..b3fc66ac 100644 --- a/tests/SH_SIMPLE_RESCALE/input.in +++ b/tests/SH_SIMPLE_RESCALE/input.in @@ -21,13 +21,13 @@ inose=0, / &sh -adjmom=1, ! Use simple velocity rescaling for hopping +velocity_rescaling='velocity' istate_init=3, ! initial electronic state nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling integ='butcher', ! integrator for ESCHE: euler, rk4, butcher -inac=0, +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction popthr=0.01 diff --git a/tests/SH_SIMPLE_RESCALE/input.in2 b/tests/SH_SIMPLE_RESCALE/input.in2 index 7b3a7537..59bdf3be 100644 --- a/tests/SH_SIMPLE_RESCALE/input.in2 +++ b/tests/SH_SIMPLE_RESCALE/input.in2 @@ -21,13 +21,13 @@ inose=0, / &sh -adjmom=1, ! Use simple velocity rescaling for hopping +velocity_rescaling='velocity' istate_init=3, ! initial electronic state nstate=3, ! number of electronic states substep=100, ! number of substeps for solving ESCH deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling integ='butcher', ! integrator for ESCHE: euler, rk4, butcher -inac=0, +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0, ! 1 - hopping not allowed (default=0) decoh_alpha=0.1 ! parameter for decoherence correction popthr=0.01 diff --git a/tests/TERAPI-SH-S0/input.in b/tests/TERAPI-SH-S0/input.in index f7d62061..cdbabfe8 100644 --- a/tests/TERAPI-SH-S0/input.in +++ b/tests/TERAPI-SH-S0/input.in @@ -38,6 +38,6 @@ PopThr=0.001, ! minimum population of either state, for which we compu EnergyDifThr=0.50, ! maximum energy difference between two consecutive steps EnergyDriftThr=0.50, ! maximum energy drift from initial total energy substep=100, ! number of substeps for solving ESCH -inac=2 ! Don't calculate NACME +couplings='none', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0 ! Turn off surface hopping / diff --git a/tests/TERAPI-SH-S0/input.in2 b/tests/TERAPI-SH-S0/input.in2 index 673d7ceb..9543f8c4 100644 --- a/tests/TERAPI-SH-S0/input.in2 +++ b/tests/TERAPI-SH-S0/input.in2 @@ -39,6 +39,6 @@ PopThr=0.001, ! minimum population of either state, for which we compu EnergyDifThr=0.50, ! maximum energy difference between two consecutive steps EnergyDriftThr=0.50, ! maximum energy drift from initial total energy substep=100, ! number of substeps for solving ESCH -inac=2 ! Don't calculate NACME +couplings='none', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' nohop=0 ! Turn off surface hopping / diff --git a/tests/test.sh b/tests/test.sh index 199b43bc..77a6530b 100755 --- a/tests/test.sh +++ b/tests/test.sh @@ -125,7 +125,7 @@ if [[ $TESTS = "all" ]];then folders=(INIT CMD NHC-GLOBAL SHAKE \ SH_EULER SH_RK4 SH_BUTCHER SH_RK4_PHASE \ SH_IGNORE SH_NACM_FAIL SH_S0S1 SH_ENERGY_DIFF SH_ENERGY_DRIFT \ - SH_BUTCHER_PHASE SH_SIMPLE_RESCALE SH_FRUSTRATED SH_NaI\ + SH_BUTCHER_PHASE SH_SIMPLE_RESCALE SH_FRUSTRATED SH_NaI SH_BAECK-AN\ LZ_SS LZ_ST LZ_ENE \ PIMD ABINITIO ABINITIO-FAIL MTS \ LANGEVIN QT QT2 PIGLE PIGLE2 GLE-CANONICAL \